ethane;1-methylindole;1-methyltriphenylene

C38H53N — CID 159697766

IUPACethane;1-methylindole;1-methyltriphenylene
SMILESCC.CC.CC.CC.CC.Cc1cccc2c3ccccc3c3ccccc3c12.Cn1ccc2ccccc21
InChIInChI=1S/C19H14.C9H9N.5C2H6/c1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18;1-10-7-6-8-4-2-3-5-9(8)10;5*1-2/h2-12H,1H3;2-7H,1H3;5*1-2H3
InChIKeyMXFRAZZXTNJCTG-UHFFFAOYSA-N
MW523.85 g/mol
LogP12.76
Rot. Bonds

About ethane;1-methylindole;1-methyltriphenylene

ethane;1-methylindole;1-methyltriphenylene (PubChem CID 159697766) has the molecular formula C38H53N and a molecular weight of 523.85 g/mol. Its IUPAC name is ethane;1-methylindole;1-methyltriphenylene.

Molecular Properties

Compound Nameethane;1-methylindole;1-methyltriphenylene
PubChem CID159697766
Molecular FormulaC38H53N
Molecular Weight523.85 g/mol
Exact Mass523.42
IUPAC Nameethane;1-methylindole;1-methyltriphenylene
SMILESCC.CC.CC.CC.CC.Cc1cccc2c3ccccc3c3ccccc3c12.Cn1ccc2ccccc21
InChIInChI=1S/C19H14.C9H9N.5C2H6/c1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18;1-10-7-6-8-4-2-3-5-9(8)10;5*1-2/h2-12H,1H3;2-7H,1H3;5*1-2H3
InChIKeyMXFRAZZXTNJCTG-UHFFFAOYSA-N
XLogP12.76
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylindole;1-methyltriphenylene?
The IUPAC name of ethane;1-methylindole;1-methyltriphenylene (CID 159697766) is ethane;1-methylindole;1-methyltriphenylene.
What is the SMILES notation for ethane;1-methylindole;1-methyltriphenylene?
The canonical SMILES for ethane;1-methylindole;1-methyltriphenylene is CC.CC.CC.CC.CC.Cc1cccc2c3ccccc3c3ccccc3c12.Cn1ccc2ccccc21.
What is the InChIKey of ethane;1-methylindole;1-methyltriphenylene?
The InChIKey is MXFRAZZXTNJCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14.C9H9N.5C2H6/c1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18;1-10-7-6-8-4-2-3-5-9(8)10;5*1-2/h2-12H,1H3;2-7H,1H3;5*1-2H3.
What are the key properties of ethane;1-methylindole;1-methyltriphenylene?
ethane;1-methylindole;1-methyltriphenylene has a molecular weight of 523.85 g/mol, XLogP of 12.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylindole;1-methyltriphenylene is sourced from PubChem (CID 159697766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).